Finnis-Sinclair型ポテンシャル系の静的釣り合い構造の計算法

Abstract

The molecular statics method [J. Japan Inst. Metals., 57(1993), 597] was developped, to calculate the static equilibrium state of pair-potential system, based on the principle of minimum potential energy in statics. The method was extended to Finnis-Sinclair type potential problems using the effective pair-potential approximation. The rate of convergence was increased by over an order of magnitude for large model when it was compared with conventional steepest descent method. To show an applicability of the method to lattice defect problems, the core structure of an edge dislocation and its Peierls stress were calculated in iron and gold.